CAS RN: 14375-45-2

Abscisic acid

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  • Product code: starshine_CAS14375-45-2
  • Purity/Analytical Methods: >99.0%
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14375-45-2 / (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

Standard CAS: 14375-45-2 Multi CAS: No

Basic Information

CAS
14375-45-2
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C
InChI
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
InChIKey
JLIDBLDQVAYHNE-LXGGSRJLSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.64
TPSA
74.6

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
1.6
Consensus LogP
1.95
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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